FMO DATABASE

FMODB ID: 2J4ZR

Calculation Name: 1R77-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R77

Chain ID: A

ChEMBL ID:

UniProt ID: O05156

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-753869.55249
FMO2-HF: Nuclear repulsion	714854.858844
FMO2-HF: Total energy	-39014.693646
FMO2-MP2: Total energy	-39129.855752

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:264:ASP)

Summations of interaction energy for fragment #1(A:264:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-195.161	-195.102	20.231	-10.976	-9.314	0.087

Interaction energy analysis for fragmet #1(A:264:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.782 / q_NPA : -0.884

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	266	ASP	-1	-0.884	-0.948	2.732	56.307	60.284	0.760	-2.090	-2.648	-0.009
4	A	267	LYS	1	0.809	0.879	1.647	-119.425	-123.558	19.473	-8.871	-6.469	0.096
5	A	268	VAL	0	-0.036	-0.006	4.709	-4.030	-3.847	-0.001	-0.015	-0.166	0.000
6	A	269	LYS	1	0.778	0.887	7.000	-31.088	-31.088	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.058	0.035	8.603	1.567	1.567	0.000	0.000	0.000	0.000
8	A	271	TYR	0	-0.066	-0.074	6.921	-1.993	-1.993	0.000	0.000	0.000	0.000
9	A	272	LYS	1	0.871	0.953	10.508	-19.763	-19.763	0.000	0.000	0.000	0.000
10	A	273	THR	0	0.059	0.032	13.439	0.950	0.950	0.000	0.000	0.000	0.000
11	A	274	ASN	0	0.011	0.009	15.277	-1.108	-1.108	0.000	0.000	0.000	0.000
12	A	275	LYS	1	0.990	0.981	18.657	-11.448	-11.448	0.000	0.000	0.000	0.000
13	A	276	TYR	0	-0.020	-0.004	20.077	-0.570	-0.570	0.000	0.000	0.000	0.000
14	A	277	GLY	0	0.050	0.028	17.675	0.079	0.079	0.000	0.000	0.000	0.000
15	A	278	THR	0	-0.026	-0.009	15.238	0.993	0.993	0.000	0.000	0.000	0.000
16	A	279	LEU	0	0.034	0.033	9.172	-0.404	-0.404	0.000	0.000	0.000	0.000
17	A	280	TYR	0	-0.016	-0.026	12.293	0.316	0.316	0.000	0.000	0.000	0.000
18	A	281	LYS	1	0.771	0.875	8.792	-26.468	-26.468	0.000	0.000	0.000	0.000
19	A	282	SER	0	-0.028	-0.011	13.094	-0.971	-0.971	0.000	0.000	0.000	0.000
20	A	283	GLU	-1	-0.774	-0.904	11.443	24.378	24.378	0.000	0.000	0.000	0.000
21	A	284	SER	0	0.000	0.005	15.560	-0.177	-0.177	0.000	0.000	0.000	0.000
22	A	285	ALA	0	-0.021	0.013	16.514	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.014	-0.013	18.542	-0.906	-0.906	0.000	0.000	0.000	0.000
24	A	287	PHE	0	0.015	0.004	16.441	0.730	0.730	0.000	0.000	0.000	0.000
25	A	288	THR	0	-0.015	-0.017	19.306	-0.546	-0.546	0.000	0.000	0.000	0.000
26	A	289	ALA	0	0.027	0.029	20.429	0.592	0.592	0.000	0.000	0.000	0.000
27	A	290	ASN	0	-0.013	-0.019	18.622	-0.736	-0.736	0.000	0.000	0.000	0.000
28	A	291	THR	0	0.021	0.000	21.504	-0.575	-0.575	0.000	0.000	0.000	0.000
29	A	292	ASP	-1	-0.800	-0.890	24.003	10.524	10.524	0.000	0.000	0.000	0.000
30	A	293	ILE	0	-0.019	0.007	19.814	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	294	ILE	0	0.007	0.001	23.851	-0.282	-0.282	0.000	0.000	0.000	0.000
32	A	295	THR	0	-0.033	-0.022	23.303	0.476	0.476	0.000	0.000	0.000	0.000
33	A	296	ARG	1	0.889	0.937	23.288	-12.167	-12.167	0.000	0.000	0.000	0.000
34	A	297	LEU	0	0.041	0.020	25.225	0.083	0.083	0.000	0.000	0.000	0.000
35	A	298	THR	0	0.025	0.000	26.002	0.178	0.178	0.000	0.000	0.000	0.000
36	A	299	GLY	0	0.011	-0.006	22.628	0.141	0.141	0.000	0.000	0.000	0.000
37	A	300	PRO	0	-0.036	-0.007	17.694	-0.382	-0.382	0.000	0.000	0.000	0.000
38	A	301	PHE	0	0.037	0.010	19.139	0.585	0.585	0.000	0.000	0.000	0.000
39	A	302	ARG	1	0.824	0.866	19.892	-15.498	-15.498	0.000	0.000	0.000	0.000
40	A	303	SER	0	-0.008	0.001	23.334	-0.370	-0.370	0.000	0.000	0.000	0.000
41	A	304	MET	0	-0.009	0.026	24.817	-0.698	-0.698	0.000	0.000	0.000	0.000
42	A	305	PRO	0	0.042	0.014	27.016	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	306	GLN	0	-0.007	-0.004	28.079	0.304	0.304	0.000	0.000	0.000	0.000
44	A	307	SER	0	-0.021	-0.015	27.211	-0.477	-0.477	0.000	0.000	0.000	0.000
45	A	308	GLY	0	0.059	0.022	28.753	-0.381	-0.381	0.000	0.000	0.000	0.000
46	A	309	VAL	0	0.004	0.011	27.332	0.384	0.384	0.000	0.000	0.000	0.000
47	A	310	LEU	0	-0.011	0.007	22.467	-0.310	-0.310	0.000	0.000	0.000	0.000
48	A	311	ARG	1	0.902	0.945	25.656	-9.338	-9.338	0.000	0.000	0.000	0.000
49	A	312	LYS	1	0.914	0.942	25.632	-10.311	-10.311	0.000	0.000	0.000	0.000
50	A	313	GLY	0	0.007	-0.002	25.464	-0.491	-0.491	0.000	0.000	0.000	0.000
51	A	314	LEU	0	-0.055	-0.006	26.749	-0.184	-0.184	0.000	0.000	0.000	0.000
52	A	315	THR	0	0.003	0.001	22.929	0.609	0.609	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.033	0.003	20.621	-0.447	-0.447	0.000	0.000	0.000	0.000
54	A	317	LYS	1	0.954	0.963	21.774	-10.901	-10.901	0.000	0.000	0.000	0.000
55	A	318	TYR	0	-0.013	-0.009	13.959	-0.581	-0.581	0.000	0.000	0.000	0.000
56	A	319	ASP	-1	-0.777	-0.872	19.611	13.636	13.636	0.000	0.000	0.000	0.000
57	A	320	GLU	-1	-0.841	-0.905	16.927	15.663	15.663	0.000	0.000	0.000	0.000
58	A	321	VAL	0	-0.031	-0.018	11.342	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	322	MET	0	-0.030	-0.008	13.196	0.317	0.317	0.000	0.000	0.000	0.000
60	A	323	LYS	1	0.922	0.982	5.135	-41.323	-41.323	0.000	0.000	0.000	0.000
61	A	324	GLN	0	0.046	-0.001	11.938	-0.262	-0.262	0.000	0.000	0.000	0.000
62	A	325	ASP	-1	-0.702	-0.807	15.171	14.744	14.744	0.000	0.000	0.000	0.000
63	A	326	GLY	0	0.023	0.028	14.375	-0.765	-0.765	0.000	0.000	0.000	0.000
64	A	327	HIS	0	-0.098	-0.063	13.660	-0.222	-0.222	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.010	0.011	9.131	0.944	0.944	0.000	0.000	0.000	0.000
66	A	329	TRP	0	-0.067	-0.046	12.259	-2.056	-2.056	0.000	0.000	0.000	0.000
67	A	330	VAL	0	-0.007	0.001	14.358	0.997	0.997	0.000	0.000	0.000	0.000
68	A	331	GLY	0	0.007	0.005	16.784	-0.682	-0.682	0.000	0.000	0.000	0.000
69	A	332	TYR	0	0.040	0.007	19.961	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	333	ASN	0	0.004	-0.001	23.039	0.229	0.229	0.000	0.000	0.000	0.000
71	A	334	THR	0	0.000	0.012	26.874	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	335	ASN	0	0.031	-0.005	29.367	0.111	0.111	0.000	0.000	0.000	0.000
73	A	336	SER	0	-0.013	0.002	32.486	-0.206	-0.206	0.000	0.000	0.000	0.000
74	A	337	GLY	0	0.043	0.030	31.731	-0.164	-0.164	0.000	0.000	0.000	0.000
75	A	338	LYS	1	0.871	0.954	29.762	-9.477	-9.477	0.000	0.000	0.000	0.000
76	A	339	ARG	1	0.793	0.853	21.062	-13.016	-13.016	0.000	0.000	0.000	0.000
77	A	340	VAL	0	-0.072	-0.040	24.182	-0.274	-0.274	0.000	0.000	0.000	0.000
78	A	341	TYR	0	-0.006	0.006	20.042	0.501	0.501	0.000	0.000	0.000	0.000
79	A	342	LEU	0	0.000	-0.011	19.219	-0.602	-0.602	0.000	0.000	0.000	0.000
80	A	343	PRO	0	0.009	0.029	16.882	0.852	0.852	0.000	0.000	0.000	0.000
81	A	344	VAL	0	0.014	-0.018	13.297	-0.586	-0.586	0.000	0.000	0.000	0.000
82	A	345	ARG	1	0.899	0.942	8.128	-26.189	-26.189	0.000	0.000	0.000	0.000
83	A	346	THR	0	0.046	0.026	13.542	0.467	0.467	0.000	0.000	0.000	0.000
84	A	347	TRP	0	-0.032	-0.028	7.712	0.750	0.750	0.000	0.000	0.000	0.000
85	A	348	ASN	0	-0.001	0.003	10.128	-2.574	-2.574	0.000	0.000	0.000	0.000
86	A	349	GLU	-1	-0.836	-0.926	10.004	22.608	22.608	0.000	0.000	0.000	0.000
87	A	350	SER	0	-0.034	-0.015	11.335	0.635	0.635	0.000	0.000	0.000	0.000
88	A	351	THR	0	-0.058	-0.036	9.087	-0.493	-0.493	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.026	-0.005	5.711	4.615	4.615	0.000	0.000	0.000	0.000
90	A	353	GLU	-1	-0.847	-0.905	5.521	28.895	28.895	0.000	0.000	0.000	0.000
91	A	354	LEU	0	-0.025	-0.024	5.346	-2.413	-2.381	-0.001	0.000	-0.031	0.000
92	A	355	GLY	0	0.037	0.038	8.610	-0.566	-0.566	0.000	0.000	0.000	0.000
93	A	356	PRO	0	0.010	-0.009	11.541	1.092	1.092	0.000	0.000	0.000	0.000
94	A	357	LEU	0	-0.024	0.011	12.364	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	358	TRP	0	0.012	-0.002	14.186	-0.926	-0.926	0.000	0.000	0.000	0.000
96	A	359	GLY	0	0.060	-0.002	17.160	-0.897	-0.897	0.000	0.000	0.000	0.000
97	A	360	THR	0	-0.078	-0.024	16.449	0.380	0.380	0.000	0.000	0.000	0.000
98	A	361	ILE	0	0.040	0.025	12.635	-0.565	-0.565	0.000	0.000	0.000	0.000
99	A	362	LYS	1	0.974	0.993	16.277	-13.900	-13.900	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:264:ASP)